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13 Data Analyzer
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Save Screenshot. Takes a snapshot of the screen and stores it on disc
in either PNG, BMP, or JPEG format.
By clicking on the Settings toggle box, it is possible to adjust the visual
appearance. The following options are available:
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Scale dimensions equally. If the dimensions are scaled equally, the
units are the same on each axis: therefore, if a selected descriptor spans
a smaller interval than another descriptor it may be difficult to see its
variations. By default all dimensions are graphically normalized to equal
sizes in 3D space.
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Background. Sets the background color of the 3D view.
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Fog. Enables depth cuing by fading distant objects.
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Axis. Toggles the visualization of the axes on and off.
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Axis Labels. Toggles axis labels on and off.
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Perspective. When perspective is enabled, distant objects appear
smaller than objects closer to the viewer. When disabled, objects appear
the same size independent of the distance from the viewer (this is
sometimes referred to as orthographic projection).
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Point size. Sets the point size. Notice: If the point size is set to the
minimum value, data points will no longer be drawn as spheres made of
polygons, instead each data point will be drawn as a pixel point. This is
much faster for large datasets. The plotter will automatically default to
this drawing mode for datasets with more than 10,000 points.
Notice that it is possible to select a data point in the 3D view by clicking on it.
The selection also selects the corresponding row in the spreadsheet. This
makes it possible to easily remove outliers by graphically inspecting a dataset.
It is not possible to select data points if the Point size is set to minimum size.
Further, selections made in the spreadsheet automatically selects the
corresponding data points in the 3D view.
13.25 Similarity Browser
A common data modelling task is to identify data points which are similar (in
some sense) to a given element, e.g. sometimes it can be useful to focus on
one or more specific data points and find other data points that are either
similar or different.
In particular, the Similarity Browser dialog can be used to inspect/screen a
compound database for compounds similar to one or more reference ligands.
Here, the similarity can be based on molecular descriptors calculated using the
built-in Descriptor Calculation Wizard (see Chapter 14 for mored details) or
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